4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine

C20H27NO — CID 2935293

IUPAC4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine
SMILESCc1ccc(OCCCCNC(C)c2ccccc2)c(C)c1
InChIInChI=1S/C20H27NO/c1-16-11-12-20(17(2)15-16)22-14-8-7-13-21-18(3)19-9-5-4-6-10-19/h4-6,9-12,15,18,21H,7-8,13-14H2,1-3H3
InChIKeyLYGAAHYMZHBKOM-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.81
Rot. Bonds8

About 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine

4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine (PubChem CID 2935293) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine
PubChem CID2935293
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine
SMILESCc1ccc(OCCCCNC(C)c2ccccc2)c(C)c1
InChIInChI=1S/C20H27NO/c1-16-11-12-20(17(2)15-16)22-14-8-7-13-21-18(3)19-9-5-4-6-10-19/h4-6,9-12,15,18,21H,7-8,13-14H2,1-3H3
InChIKeyLYGAAHYMZHBKOM-UHFFFAOYSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine?
The IUPAC name of 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine (CID 2935293) is 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine.
What is the SMILES notation for 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine?
The canonical SMILES for 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine is Cc1ccc(OCCCCNC(C)c2ccccc2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine?
The InChIKey is LYGAAHYMZHBKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-16-11-12-20(17(2)15-16)22-14-8-7-13-21-18(3)19-9-5-4-6-10-19/h4-6,9-12,15,18,21H,7-8,13-14H2,1-3H3.
What are the key properties of 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine?
4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine has a molecular weight of 297.44 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butan-1-amine is sourced from PubChem (CID 2935293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).